[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C19H27NO6 — CID 2522249

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(OC)c1OC
InChIInChI=1S/C19H27NO6/c1-12-8-13(2)10-20(9-12)16(21)11-26-19(22)14-6-7-15(23-3)18(25-5)17(14)24-4/h6-7,12-13H,8-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyIDVSIKSMVWVCDL-CHWSQXEVSA-N
MW365.43 g/mol
LogP2.37
Rot. Bonds6

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2522249) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2522249
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(OC)c1OC
InChIInChI=1S/C19H27NO6/c1-12-8-13(2)10-20(9-12)16(21)11-26-19(22)14-6-7-15(23-3)18(25-5)17(14)24-4/h6-7,12-13H,8-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyIDVSIKSMVWVCDL-CHWSQXEVSA-N
XLogP2.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503895
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523934
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615360
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197855
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125410
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197839
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2522249) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c(OC)c1OC.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is IDVSIKSMVWVCDL-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H27NO6/c1-12-8-13(2)10-20(9-12)16(21)11-26-19(22)14-6-7-15(23-3)18(25-5)17(14)24-4/h6-7,12-13H,8-11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 365.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2522249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).